Following the discovery of high-temperature superconductivity in the La–H system, we studied the formation of new chemical compounds in the barium-hydrogen system at pressures from 75 to 173 GPa. Using in situ generation of hydrogen from NH3BH3, we synthesized previously unknown superhydride BaH12with a pseudocubic (
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Abstract fcc ) Ba sublattice in four independent experiments. Density functional theory calculations indicate close agreement between the theoretical and experimental equations of state. In addition, we identified previously knownP 6/mmm -BaH2and possibly BaH10and BaH6as impurities in the samples. Ab initio calculations show that newly discovered semimetallic BaH12contains H2and H3–molecular units and detached H12chains which are formed as a result of a Peierls-type distortion of the cubic cage structure. Barium dodecahydride is a unique molecular hydride with metallic conductivity that demonstrates the superconducting transition around 20 K at 140 GPa. -
Salke, Nilesh P. ; Davari Esfahani, M. Mahdi ; Zhang, Youjun ; Kruglov, Ivan A. ; Zhou, Jianshi ; Wang, Yaguo ; Greenberg, Eran ; Prakapenka, Vitali B. ; Liu, Jin ; Oganov, Artem R. ; et al ( , Nature Communications)
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Kruglov, Ivan ; Akashi, Ryosuke ; Yoshikawa, Seiji ; Oganov, Artem R. ; Esfahani, M. Mahdi ( , Physical Review B)
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Goncharov, Alexander F. ; Lobanov, Sergey S. ; Kruglov, Ivan ; Zhao, Xiao-Miao ; Chen, Xiao-Jia ; Oganov, Artem R. ; Konôpková, Zuzana ; Prakapenka, Vitali B. ( , Physical Review B)